CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185996_s0_p7 (2527817)

Formula C₃₀H₃₇N₂O₃

MW 473.63

InChIKey KCDPGHGVBKHDSF-RLSDYWOXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 7

Number_Bonds 78

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 4.2137

PSA 54.21

MR 141.102

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.93189

PM7_Total_Energy_ev -5435.42315

PM7_Electronic_Energy_ev -56589.48236

PM7_Dipole_Debye 19.07644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.965

PM7_LUMO_Energy_ev -3.504

PM7_COSMO_Area_square_ang 470.26

PM7_COSMO_Volue_cubic_ang 585.85

PM7_Electron_Affinity_ev 3.504

PM7_Ionization_Energy_ev 10.965

PM7_Energy_Gap_ev 7.461

PM7_Global_Hardness_ev 3.7305

PM7_Global_Softness_ev 0.2680605816914623

PM7_Chemical_Potential_ev -7.2345

PM7_Electronigativity_ev 7.2345

PM7_Back_Donation_Energy_ev -0.932625

PM7_Electrophilicity_ev 7.01487605548854

OPENEYE_Name ~{N}-[(1~{S},9~{S},10~{S},13~{R},14~{R},18~{R})-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azoniapentacyclo[7.6.3.1^{10,13}.0^{1,10}.0^{2,7}]nonadeca-2(7),3,5-trien-14-yl]-~{N}-methyl-2-phenyl-acetamide

SMILES c1ccc(cc1)CC(=O)N(C2CC34c5cc(ccc5CC(C36CCC2O6)[NH+](CC4)CC7CC7)O)C

Canonical_SMILES Oc1ccc2c(c1)[C@]13CC[N@@H+]([C@@H](C2)[C@@]23CC[C@H]([C@@H](C1)N(C(=O)Cc1ccccc1)C)O2)CC1CC1

InChI 1/C30H36N2O3/c1-31(28(34)15-20-5-3-2-4-6-20)25-18-29-13-14-32(19-21-7-8-21)27(30(29)12-11-26(25)35-30)16-22-9-10-23(33)17-24(22)29/h2-6,9-10,17,21,25-27,33H,7-8,11-16,18-19H2,1H3/p+1/fC30H37N2O3/h32H/q+1

InChI_3D 1S/C30H36N2O3/c1-31(28(34)15-20-5-3-2-4-6-20)25-18-29-13-14-32(19-21-7-8-21)27(30(29)12-11-26(25)35-30)16-22-9-10-23(33)17-24(22)29/h2-6,9-10,17,21,25-27,33H,7-8,11-16,18-19H2,1H3/p+1/t25-,26-,27+,29+,30-/m1/s1

AuxInfo 1/1/N:28,1,2,3,5,6,15,16,4,7,17,18,19,21,29,14,8,20,30,11,22,9,12,10,24,25,23,13,26,27,32,31,35,33,34/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;;s9;;s15;;s17;;;s19;s15s16;s14;s20;s17s24;s10s19s20;s18s23s26;;s11s13;s22;s21s23s30;s13s24s28;d13;s25s27;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s28;s28;s29;s29;s30;s30;s35;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.2795,1.6846,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9375,.7449,0;-4.3099,1.3373,0;-5.6368,2.4506,0;-4.652,2.277,0;0,2.0104,0;-4.9527,.5712,0;0,4.0104,0;-5.9788,3.3903,0;-6.5237,7.3592,0;-6.182,8.299,0;-3.7451,5.4829,0;-4.5931,4.953,0;-3.4866,2.6045,0;-3.0244,2.8694,0;-3.5738,3.6007,0;-5.5369,7.5324,0;-5.336,4.1563,0;-2.3816,3.6354,0;-2.979,4.8401,0;-4.0092,3.043,0;-4.3512,3.9827,0;-.866,5.5104,0;0,3.0104,0;-4.9383,5.888,0;-4.3398,4.2435,0;-.866,4.5104,0;.866,4.5104,0;-3.3536,3.9129,0;-4.6107,-.3685,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.772,1.7714,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.2589,.3618,0;-3.8175,1.2504,0;-6.4118,3.1403,0;-6.3002,3.7733,0;-7.0161,7.446,0;-6.5238,6.8592,0;-5.861,8.6823,0;-6.6152,8.5487,0;-4.0529,5.8769,0;-3.3854,5.8302,0;-5.063,4.782,0;-4.8123,5.4024,0;-3.0168,2.7755,0;-3.1998,2.1949,0;-2.5913,2.6194,0;-3.1954,2.3995,0;-3.3624,4.0539,0;-3.0814,3.5139,0;-5.104,7.7827,0;-5.5669,4.5998,0;-2.0602,3.2524,0;-2.8412,5.3208,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;-.5,3.0104,0;.5,3.0104,0;-4.4685,6.059,0;-5.4082,5.717,0;-4.1183,-.4553,0;-3.9302,4.5303,0;

Duplicates CHEMBL5185996_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185996_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185996_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185996_s0_p7.sdf

Formula	C₃₀H₃₇N₂O₃
MW	473.63
InChIKey	KCDPGHGVBKHDSF-RLSDYWOXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	7
Number_Bonds	78
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	4.2137
PSA	54.21
MR	141.102
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.93189
PM7_Total_Energy_ev	-5435.42315
PM7_Electronic_Energy_ev	-56589.48236
PM7_Dipole_Debye	19.07644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.965
PM7_LUMO_Energy_ev	-3.504
PM7_COSMO_Area_square_ang	470.26
PM7_COSMO_Volue_cubic_ang	585.85
PM7_Electron_Affinity_ev	3.504
PM7_Ionization_Energy_ev	10.965
PM7_Energy_Gap_ev	7.461
PM7_Global_Hardness_ev	3.7305
PM7_Global_Softness_ev	0.2680605816914623
PM7_Chemical_Potential_ev	-7.2345
PM7_Electronigativity_ev	7.2345
PM7_Back_Donation_Energy_ev	-0.932625
PM7_Electrophilicity_ev	7.01487605548854
OPENEYE_Name	~{N}-[(1~{S},9~{S},10~{S},13~{R},14~{R},18~{R})-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azoniapentacyclo[7.6.3.1^{10,13}.0^{1,10}.0^{2,7}]nonadeca-2(7),3,5-trien-14-yl]-~{N}-methyl-2-phenyl-acetamide
SMILES	c1ccc(cc1)CC(=O)N(C2CC34c5cc(ccc5CC(C36CCC2O6)[NH+](CC4)CC7CC7)O)C
Canonical_SMILES	Oc1ccc2c(c1)[C@]13CC[N@@H+]([C@@H](C2)[C@@]23CC[C@H]([C@@H](C1)N(C(=O)Cc1ccccc1)C)O2)CC1CC1
InChI	1/C30H36N2O3/c1-31(28(34)15-20-5-3-2-4-6-20)25-18-29-13-14-32(19-21-7-8-21)27(30(29)12-11-26(25)35-30)16-22-9-10-23(33)17-24(22)29/h2-6,9-10,17,21,25-27,33H,7-8,11-16,18-19H2,1H3/p+1/fC30H37N2O3/h32H/q+1
InChI_3D	1S/C30H36N2O3/c1-31(28(34)15-20-5-3-2-4-6-20)25-18-29-13-14-32(19-21-7-8-21)27(30(29)12-11-26(25)35-30)16-22-9-10-23(33)17-24(22)29/h2-6,9-10,17,21,25-27,33H,7-8,11-16,18-19H2,1H3/p+1/t25-,26-,27+,29+,30-/m1/s1
AuxInfo	1/1/N:28,1,2,3,5,6,15,16,4,7,17,18,19,21,29,14,8,20,30,11,22,9,12,10,24,25,23,13,26,27,32,31,35,33,34/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;;s9;;s15;;s17;;;s19;s15s16;s14;s20;s17s24;s10s19s20;s18s23s26;;s11s13;s22;s21s23s30;s13s24s28;d13;s25s27;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s28;s28;s29;s29;s30;s30;s35;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.2795,1.6846,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9375,.7449,0;-4.3099,1.3373,0;-5.6368,2.4506,0;-4.652,2.277,0;0,2.0104,0;-4.9527,.5712,0;0,4.0104,0;-5.9788,3.3903,0;-6.5237,7.3592,0;-6.182,8.299,0;-3.7451,5.4829,0;-4.5931,4.953,0;-3.4866,2.6045,0;-3.0244,2.8694,0;-3.5738,3.6007,0;-5.5369,7.5324,0;-5.336,4.1563,0;-2.3816,3.6354,0;-2.979,4.8401,0;-4.0092,3.043,0;-4.3512,3.9827,0;-.866,5.5104,0;0,3.0104,0;-4.9383,5.888,0;-4.3398,4.2435,0;-.866,4.5104,0;.866,4.5104,0;-3.3536,3.9129,0;-4.6107,-.3685,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.772,1.7714,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.2589,.3618,0;-3.8175,1.2504,0;-6.4118,3.1403,0;-6.3002,3.7733,0;-7.0161,7.446,0;-6.5238,6.8592,0;-5.861,8.6823,0;-6.6152,8.5487,0;-4.0529,5.8769,0;-3.3854,5.8302,0;-5.063,4.782,0;-4.8123,5.4024,0;-3.0168,2.7755,0;-3.1998,2.1949,0;-2.5913,2.6194,0;-3.1954,2.3995,0;-3.3624,4.0539,0;-3.0814,3.5139,0;-5.104,7.7827,0;-5.5669,4.5998,0;-2.0602,3.2524,0;-2.8412,5.3208,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;-.5,3.0104,0;.5,3.0104,0;-4.4685,6.059,0;-5.4082,5.717,0;-4.1183,-.4553,0;-3.9302,4.5303,0;
Duplicates	CHEMBL5185996_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185996_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185996_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185996_s0_p7.sdf