CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198850 (2541796)

Formula C₃₀H₃₄N₄O₂

MW 482.62

InChIKey CCKHLEHZFQVTRE-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 7

Number_Bonds 76

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 6.6274

PSA 72.95

MR 140.967

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.86459

PM7_Total_Energy_ev -5477.76095

PM7_Electronic_Energy_ev -53620.52181

PM7_Dipole_Debye 6.14495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.693

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 477.12

PM7_COSMO_Volue_cubic_ang 590.38

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 8.693

PM7_Energy_Gap_ev 8.111

PM7_Global_Hardness_ev 4.0555

PM7_Global_Softness_ev 0.24657872025644187

PM7_Chemical_Potential_ev -4.6375

PM7_Electronigativity_ev 4.6375

PM7_Back_Donation_Energy_ev -1.013875

PM7_Electrophilicity_ev 2.6515110652200713

OPENEYE_Name ~{N}-[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxazole-4-carboxamide

SMILES c1ccc2c(c1)ncn2C3=CCC4C3(CCC5C4CC=C6C5(CCC(C6)NC(=O)c7cocn7)C)C

Canonical_SMILES O=C(c1cocn1)N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2n2cnc3c2cccc3)C)C1)C

InChI 1/C30H34N4O2/c1-29-13-11-20(33-28(35)25-16-36-18-32-25)15-19(29)7-8-21-22-9-10-27(30(22,2)14-12-23(21)29)34-17-31-24-5-3-4-6-26(24)34/h3-7,10,16-18,20-23H,8-9,11-15H2,1-2H3,(H,33,35)/f/h33H

InChI_3D 1S/C30H34N4O2/c1-29-13-11-20(33-28(35)25-16-36-18-32-25)15-19(29)7-8-21-22-9-10-27(30(22,2)14-12-23(21)29)34-17-31-24-5-3-4-6-26(24)34/h3-7,10,16-18,20-23H,8-9,11-15H2,1-2H3,(H,33,35)/t20-,21-,22-,23-,29-,30-/m0/s1

AuxInfo 1/1/N:29,30,1,2,3,4,11,16,17,12,20,19,21,22,18,5,6,7,13,26,23,24,25,8,10,9,14,15,27,28,31,32,34,33,35,36/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d5;;;d11;d12;s10;s11;s12;s13;;;s20;s19;s16;s17s23;s19s23;s18s20;s13s21s25;s14s22s24;s27;s28;d6s8;d7s10;s6s9s14;s15s26;d15;s5s7;s1;s2;s3;s4;s5;s6;s7;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s34;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;12.5813,5.5345,0;3.2858,.5022,0;12.1343,7.0911,0;1.736,-.0013,0;1.736,1.0058,0;11.5818,5.5663,0;6.5802,4.8132,0;2.3298,3.0247,0;7.2501,4.0708,0;3.0029,2.2678,0;10.9675,4.7772,0;5.5968,4.606,0;2.6434,3.9849,0;8.2306,4.2754,0;5.6535,1.9405,0;8.5911,2.5774,0;7.6087,2.3627,0;4.6631,1.7325,0;5.2851,3.6507,0;4.301,3.4436,0;5.9607,2.8998,0;8.902,3.5337,0;6.9404,3.1141,0;3.9875,2.4835,0;7.919,3.3196,0;3.3166,3.225,0;2.6938,-.3126,0;11.3054,6.5288,0;2.6938,1.3168,0;9.977,4.9146,0;11.3438,3.8507,0;12.9263,6.4734,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;12.861,5.12,0;3.7858,.5022,0;12.1508,7.5909,0;6.7349,5.2887,0;1.8403,2.9227,0;5.1018,4.6762,0;5.5801,5.1057,0;2.1681,4.1402,0;2.7986,4.4602,0;8.044,4.7393,0;8.6544,4.5406,0;6.1488,1.8719,0;5.6709,1.4408,0;9.0864,2.5087,0;8.6104,2.0778,0;7.7968,1.8995,0;7.1841,2.0987,0;4.8496,1.2685,0;4.2387,1.468,0;5.13,3.1754,0;4.328,3.9428,0;6.1139,3.3758,0;9.3437,3.2993,0;8.0218,2.8303,0;7.8163,3.8089,0;8.4084,3.4223,0;2.9458,2.8896,0;3.6874,3.5605,0;2.9812,3.5958,0;9.7889,5.3779,0;

Duplicates CHEMBL5198850

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198850.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198850.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198850.sdf

Formula	C₃₀H₃₄N₄O₂
MW	482.62
InChIKey	CCKHLEHZFQVTRE-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	7
Number_Bonds	76
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	6.6274
PSA	72.95
MR	140.967
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.86459
PM7_Total_Energy_ev	-5477.76095
PM7_Electronic_Energy_ev	-53620.52181
PM7_Dipole_Debye	6.14495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.693
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	477.12
PM7_COSMO_Volue_cubic_ang	590.38
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	8.693
PM7_Energy_Gap_ev	8.111
PM7_Global_Hardness_ev	4.0555
PM7_Global_Softness_ev	0.24657872025644187
PM7_Chemical_Potential_ev	-4.6375
PM7_Electronigativity_ev	4.6375
PM7_Back_Donation_Energy_ev	-1.013875
PM7_Electrophilicity_ev	2.6515110652200713
OPENEYE_Name	~{N}-[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxazole-4-carboxamide
SMILES	c1ccc2c(c1)ncn2C3=CCC4C3(CCC5C4CC=C6C5(CCC(C6)NC(=O)c7cocn7)C)C
Canonical_SMILES	O=C(c1cocn1)N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2n2cnc3c2cccc3)C)C1)C
InChI	1/C30H34N4O2/c1-29-13-11-20(33-28(35)25-16-36-18-32-25)15-19(29)7-8-21-22-9-10-27(30(22,2)14-12-23(21)29)34-17-31-24-5-3-4-6-26(24)34/h3-7,10,16-18,20-23H,8-9,11-15H2,1-2H3,(H,33,35)/f/h33H
InChI_3D	1S/C30H34N4O2/c1-29-13-11-20(33-28(35)25-16-36-18-32-25)15-19(29)7-8-21-22-9-10-27(30(22,2)14-12-23(21)29)34-17-31-24-5-3-4-6-26(24)34/h3-7,10,16-18,20-23H,8-9,11-15H2,1-2H3,(H,33,35)/t20-,21-,22-,23-,29-,30-/m0/s1
AuxInfo	1/1/N:29,30,1,2,3,4,11,16,17,12,20,19,21,22,18,5,6,7,13,26,23,24,25,8,10,9,14,15,27,28,31,32,34,33,35,36/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d5;;;d11;d12;s10;s11;s12;s13;;;s20;s19;s16;s17s23;s19s23;s18s20;s13s21s25;s14s22s24;s27;s28;d6s8;d7s10;s6s9s14;s15s26;d15;s5s7;s1;s2;s3;s4;s5;s6;s7;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s34;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;12.5813,5.5345,0;3.2858,.5022,0;12.1343,7.0911,0;1.736,-.0013,0;1.736,1.0058,0;11.5818,5.5663,0;6.5802,4.8132,0;2.3298,3.0247,0;7.2501,4.0708,0;3.0029,2.2678,0;10.9675,4.7772,0;5.5968,4.606,0;2.6434,3.9849,0;8.2306,4.2754,0;5.6535,1.9405,0;8.5911,2.5774,0;7.6087,2.3627,0;4.6631,1.7325,0;5.2851,3.6507,0;4.301,3.4436,0;5.9607,2.8998,0;8.902,3.5337,0;6.9404,3.1141,0;3.9875,2.4835,0;7.919,3.3196,0;3.3166,3.225,0;2.6938,-.3126,0;11.3054,6.5288,0;2.6938,1.3168,0;9.977,4.9146,0;11.3438,3.8507,0;12.9263,6.4734,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;12.861,5.12,0;3.7858,.5022,0;12.1508,7.5909,0;6.7349,5.2887,0;1.8403,2.9227,0;5.1018,4.6762,0;5.5801,5.1057,0;2.1681,4.1402,0;2.7986,4.4602,0;8.044,4.7393,0;8.6544,4.5406,0;6.1488,1.8719,0;5.6709,1.4408,0;9.0864,2.5087,0;8.6104,2.0778,0;7.7968,1.8995,0;7.1841,2.0987,0;4.8496,1.2685,0;4.2387,1.468,0;5.13,3.1754,0;4.328,3.9428,0;6.1139,3.3758,0;9.3437,3.2993,0;8.0218,2.8303,0;7.8163,3.8089,0;8.4084,3.4223,0;2.9458,2.8896,0;3.6874,3.5605,0;2.9812,3.5958,0;9.7889,5.3779,0;
Duplicates	CHEMBL5198850
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198850.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198850.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198850.sdf