CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185421_t0 (2527202)

Formula C₃₄H₅₂N₄O

MW 532.81

InChIKey MSWKNYPVZMSYMK-RFRUAJOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 97

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.32

logP 8.0768

PSA 69.81

MR 160.098

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.00954

PM7_Total_Energy_ev -5917.90563

PM7_Electronic_Energy_ev -71613.17065

PM7_Dipole_Debye 4.99469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev 0.871

PM7_COSMO_Area_square_ang 515.63

PM7_COSMO_Volue_cubic_ang 695.16

PM7_Electron_Affinity_ev -0.871

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 10.083

PM7_Global_Hardness_ev 5.0415

PM7_Global_Softness_ev 0.19835366458395318

PM7_Chemical_Potential_ev -4.1705

PM7_Electronigativity_ev 4.1705

PM7_Back_Donation_Energy_ev -1.260375

PM7_Electrophilicity_ev 1.7249896112268175

OPENEYE_Name 1-cyclopropyl-3-[(1~{R},2~{R},10~{R},13~{R},14~{R},17~{S},20~{R},21~{R},22~{R})-20-isopropenyl-2,9,9,13,14-pentamethyl-6,7-diazahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-4,7-dien-17-yl]urea

SMILES c1c2c(n[nH]1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NC(=O)NC7CC7)C)C)(C)C

Canonical_SMILES O=C(N[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)Cc1c(C3(C)C)n[nH]c1)C(=C)C)NC1CC1

InChI 1/C34H52N4O/c1-20(2)23-12-15-34(37-29(39)36-22-8-9-22)17-16-32(6)24(27(23)34)10-11-26-31(5)18-21-19-35-38-28(21)30(3,4)25(31)13-14-33(26,32)7/h19,22-27H,1,8-18H2,2-7H3,(H,35,38)(H2,36,37,39)/f/h35-37H

InChI_3D 1S/C34H52N4O/c1-20(2)23-12-15-34(37-29(39)36-22-8-9-22)17-16-32(6)24(27(23)34)10-11-26-31(5)18-21-19-35-38-28(21)30(3,4)25(31)13-14-33(26,32)7/h19,22-27H,1,8-18H2,2-7H3,(H,35,38)(H2,36,37,39)/t23-,24+,25-,26+,27+,31-,32+,33+,34-/m0/s1

AuxInfo 1/1/N:4,29,30,31,32,33,34,12,13,9,10,8,11,14,16,15,17,7,1,5,2,23,18,19,20,21,22,3,6,24,25,26,27,28,36,37,38,35,39/E:(3,4)(8,9)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;;s2;;;s9;;;s12;s11;;s8;s15;s5s8;s9;s11;s10;s18s19;s12s13;s3s20;s7s20s21;s15s19;s14s21s26;s16s17s22;s5;s24;s24;s25;s26;s27;d3;s1s35;s6s23;s6s28;d6;s1;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s36;s37;s38;/rC:-7.2937,-2.7092,0;-6.3951,-2.2705,0;-5.7002,-2.9896,0;-5.5195,5.8462,0;-5.7948,4.8848,0;-.6677,2.9775,0;-6.1198,-1.3091,0;-3.9361,4.3927,0;-5.2939,1.5749,0;-5.5692,.6136,0;-3.4845,-1.5437,0;;1,0,0;-3.2092,-.5823,0;-2.6586,1.3404,0;-3.0088,4.0184,0;-2.3833,2.3018,0;-4.5786,3.6264,0;-4.3237,1.8172,0;-4.4547,-1.786,0;-4.8743,-.1055,0;-4.0484,2.7786,0;.5,.8682,0;-4.7299,-2.7473,0;-5.1496,-1.0669,0;-3.6288,1.0981,0;-3.9041,.1368,0;-3.0782,3.0208,0;-6.765,4.6426,0;-4.6598,-3.7449,0;-2.9895,-2.9296,0;-4.1794,-.8246,0;-4.599,.8558,0;-2.2062,.5607,0;-6.1693,-3.8727,0;-7.1542,-3.6994,0;-.841,1.9926,0;-1.434,3.62,0;.2719,3.3198,0;-7.7353,-2.4746,0;-5.0344,5.9673,0;-5.8669,6.2057,0;-6.1548,-.8104,0;-6.6171,-1.2571,0;-3.7016,4.8343,0;-4.3508,4.6722,0;-5.329,2.0737,0;-5.7912,1.627,0;-6.0187,.8326,0;-5.863,.209,0;-3.4494,-2.0425,0;-2.9872,-1.5958,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-2.7597,-.8013,0;-2.9154,-.1777,0;-2.6235,.8416,0;-2.1613,1.2883,0;-2.5164,3.9318,0;-2.8712,4.4991,0;-1.9338,2.0827,0;-2.0896,2.7064,0;-4.9725,3.3185,0;-3.8386,1.9383,0;-4.9398,-1.9071,0;-5.3594,-.2267,0;-4.5435,2.7088,0;.8831,1.1895,0;-6.6438,4.1575,0;-6.8861,5.1277,0;-7.2501,4.5214,0;-5.1586,-3.7799,0;-4.1611,-3.7098,0;-4.6248,-4.2436,0;-3.0416,-3.4269,0;-2.9374,-2.4323,0;-2.4922,-2.9817,0;-4.0582,-1.3097,0;-4.3005,-.3395,0;-3.6943,-.7035,0;-4.7201,1.341,0;-4.4779,.3707,0;-5.0841,.7347,0;-2.0851,.0756,0;-2.3274,1.0458,0;-1.7211,.6819,0;-7.5137,-4.0469,0;-1.3108,1.8214,0;-1.3473,4.1124,0;

Duplicates CHEMBL5185421_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185421_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185421_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185421_t0.sdf

Formula	C₃₄H₅₂N₄O
MW	532.81
InChIKey	MSWKNYPVZMSYMK-RFRUAJOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	97
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.32
logP	8.0768
PSA	69.81
MR	160.098
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.00954
PM7_Total_Energy_ev	-5917.90563
PM7_Electronic_Energy_ev	-71613.17065
PM7_Dipole_Debye	4.99469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	0.871
PM7_COSMO_Area_square_ang	515.63
PM7_COSMO_Volue_cubic_ang	695.16
PM7_Electron_Affinity_ev	-0.871
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	10.083
PM7_Global_Hardness_ev	5.0415
PM7_Global_Softness_ev	0.19835366458395318
PM7_Chemical_Potential_ev	-4.1705
PM7_Electronigativity_ev	4.1705
PM7_Back_Donation_Energy_ev	-1.260375
PM7_Electrophilicity_ev	1.7249896112268175
OPENEYE_Name	1-cyclopropyl-3-[(1~{R},2~{R},10~{R},13~{R},14~{R},17~{S},20~{R},21~{R},22~{R})-20-isopropenyl-2,9,9,13,14-pentamethyl-6,7-diazahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-4,7-dien-17-yl]urea
SMILES	c1c2c(n[nH]1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NC(=O)NC7CC7)C)C)(C)C
Canonical_SMILES	O=C(N[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)Cc1c(C3(C)C)n[nH]c1)C(=C)C)NC1CC1
InChI	1/C34H52N4O/c1-20(2)23-12-15-34(37-29(39)36-22-8-9-22)17-16-32(6)24(27(23)34)10-11-26-31(5)18-21-19-35-38-28(21)30(3,4)25(31)13-14-33(26,32)7/h19,22-27H,1,8-18H2,2-7H3,(H,35,38)(H2,36,37,39)/f/h35-37H
InChI_3D	1S/C34H52N4O/c1-20(2)23-12-15-34(37-29(39)36-22-8-9-22)17-16-32(6)24(27(23)34)10-11-26-31(5)18-21-19-35-38-28(21)30(3,4)25(31)13-14-33(26,32)7/h19,22-27H,1,8-18H2,2-7H3,(H,35,38)(H2,36,37,39)/t23-,24+,25-,26+,27+,31-,32+,33+,34-/m0/s1
AuxInfo	1/1/N:4,29,30,31,32,33,34,12,13,9,10,8,11,14,16,15,17,7,1,5,2,23,18,19,20,21,22,3,6,24,25,26,27,28,36,37,38,35,39/E:(3,4)(8,9)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;;s2;;;s9;;;s12;s11;;s8;s15;s5s8;s9;s11;s10;s18s19;s12s13;s3s20;s7s20s21;s15s19;s14s21s26;s16s17s22;s5;s24;s24;s25;s26;s27;d3;s1s35;s6s23;s6s28;d6;s1;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s36;s37;s38;/rC:-7.2937,-2.7092,0;-6.3951,-2.2705,0;-5.7002,-2.9896,0;-5.5195,5.8462,0;-5.7948,4.8848,0;-.6677,2.9775,0;-6.1198,-1.3091,0;-3.9361,4.3927,0;-5.2939,1.5749,0;-5.5692,.6136,0;-3.4845,-1.5437,0;;1,0,0;-3.2092,-.5823,0;-2.6586,1.3404,0;-3.0088,4.0184,0;-2.3833,2.3018,0;-4.5786,3.6264,0;-4.3237,1.8172,0;-4.4547,-1.786,0;-4.8743,-.1055,0;-4.0484,2.7786,0;.5,.8682,0;-4.7299,-2.7473,0;-5.1496,-1.0669,0;-3.6288,1.0981,0;-3.9041,.1368,0;-3.0782,3.0208,0;-6.765,4.6426,0;-4.6598,-3.7449,0;-2.9895,-2.9296,0;-4.1794,-.8246,0;-4.599,.8558,0;-2.2062,.5607,0;-6.1693,-3.8727,0;-7.1542,-3.6994,0;-.841,1.9926,0;-1.434,3.62,0;.2719,3.3198,0;-7.7353,-2.4746,0;-5.0344,5.9673,0;-5.8669,6.2057,0;-6.1548,-.8104,0;-6.6171,-1.2571,0;-3.7016,4.8343,0;-4.3508,4.6722,0;-5.329,2.0737,0;-5.7912,1.627,0;-6.0187,.8326,0;-5.863,.209,0;-3.4494,-2.0425,0;-2.9872,-1.5958,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-2.7597,-.8013,0;-2.9154,-.1777,0;-2.6235,.8416,0;-2.1613,1.2883,0;-2.5164,3.9318,0;-2.8712,4.4991,0;-1.9338,2.0827,0;-2.0896,2.7064,0;-4.9725,3.3185,0;-3.8386,1.9383,0;-4.9398,-1.9071,0;-5.3594,-.2267,0;-4.5435,2.7088,0;.8831,1.1895,0;-6.6438,4.1575,0;-6.8861,5.1277,0;-7.2501,4.5214,0;-5.1586,-3.7799,0;-4.1611,-3.7098,0;-4.6248,-4.2436,0;-3.0416,-3.4269,0;-2.9374,-2.4323,0;-2.4922,-2.9817,0;-4.0582,-1.3097,0;-4.3005,-.3395,0;-3.6943,-.7035,0;-4.7201,1.341,0;-4.4779,.3707,0;-5.0841,.7347,0;-2.0851,.0756,0;-2.3274,1.0458,0;-1.7211,.6819,0;-7.5137,-4.0469,0;-1.3108,1.8214,0;-1.3473,4.1124,0;
Duplicates	CHEMBL5185421_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185421_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185421_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185421_t0.sdf