CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09230_s0_p0_t0 (8885)

Formula C₃₃H₃₄N₄O₆

MW 582.65

InChIKey ZKFQEACEUNWPMT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.16

logP 6.0761

PSA 143.55

MR 168.551

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.46557

PM7_Total_Energy_ev -7024.39478

PM7_Electronic_Energy_ev -75961.09774

PM7_Dipole_Debye 13.50632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 524.06

PM7_COSMO_Volue_cubic_ang 720.31

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.8005

PM7_Electronigativity_ev 4.8005

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 2.924095958634691

OPENEYE_Name ~{O}3-(1-benzhydrylazetidin-3-yl) ~{O}5-isopropyl (4~{S})-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

SMILES c1ccc(cc1)C(c2ccccc2)N3CC(C3)OC(=O)C4=C(NC(=C(C4c5cccc(c5)[N+](=O)[O-])C(=O)OC(C)C)C)N

Canonical_SMILES CC(OC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)[N](=O)O)C(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1)N)C

InChI 1/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3

InChI_3D 1S/C33H35N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3,(H,40,41)/t28-/m0/s1

AuxInfo 1/0/N:30,31,29,1,2,3,4,5,6,7,9,10,11,12,8,13,14,25,26,33,21,16,17,15,18,28,19,27,20,32,22,23,24,36,34,35,37,39,40,38,41,43,42/E:(1,2)(4,5)(6,7,8,9)(11,12,13,14)(18,19)(22,23)(40,41)/CRV:37.5/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;d13s14;;;d19;d20;s19;s20;;;s15s19s20;s25s26;s21;;;s16s17;s30s31;s21s22;s25s26s32;s22;s18;s37;d23;d24;d37;s24s28;s23s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s33;s34;s36;s36;/rC:10.805,1.4003,0;8.1393,-3.2014,0;10.1009,2.1105,0;10.5475,.4339,0;8.8495,-2.4974,0;7.1729,-2.944,0;2.7542,-1.9343,0;2.1088,-1.1704,0;9.1296,1.8517,0;9.5762,.1752,0;8.5907,-1.526,0;6.9142,-1.9726,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;8.8623,.8828,0;7.6218,-1.2587,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;4.979,-.8834,0;4.615,.483,0;;4.1138,-.3822,0;-2.3856,2.3732,0;-3.0979,-.6397,0;-2.0954,-2.3703,0;7.1713,.4323,0;-2.5966,-1.505,0;0,2.0104,0;5.4803,-.0182,0;1.735,2.0001,0;1.0806,-3.9997,0;1.7237,-4.7655,0;-2.5995,.495,0;1.7313,-1.0038,0;.0959,-4.1739,0;2.5995,.495,0;-1.7313,-1.0038,0;11.2881,1.529,0;8.268,-3.6845,0;10.2317,2.5931,0;10.9011,.0804,0;9.3321,-2.6282,0;6.8194,-3.2975,0;3.2465,-1.8465,0;2.2796,-.7005,0;8.7776,2.2068,0;9.4475,-.308,0;8.9458,-1.174,0;6.431,-1.844,0;2.7336,-3.2609,0;.2876,-2.372,0;4.7284,-1.3161,0;5.4117,-1.1341,0;4.8657,.9157,0;4.1824,.7336,0;-.321,-.3833,0;3.8632,-.8149,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;-3.5306,-.8903,0;-2.6653,-.3891,0;-3.3485,-.2071,0;-2.528,-2.6209,0;-1.8448,-2.803,0;-1.6627,-2.1197,0;7.0426,.9154,0;-3.0293,-1.7556,0;0,2.5104,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates DB09230_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09230_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09230_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09230_s0_p0_t0.sdf

Formula	C₃₃H₃₄N₄O₆
MW	582.65
InChIKey	ZKFQEACEUNWPMT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.16
logP	6.0761
PSA	143.55
MR	168.551
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.46557
PM7_Total_Energy_ev	-7024.39478
PM7_Electronic_Energy_ev	-75961.09774
PM7_Dipole_Debye	13.50632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	524.06
PM7_COSMO_Volue_cubic_ang	720.31
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.8005
PM7_Electronigativity_ev	4.8005
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	2.924095958634691
OPENEYE_Name	~{O}3-(1-benzhydrylazetidin-3-yl) ~{O}5-isopropyl (4~{S})-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)C(c2ccccc2)N3CC(C3)OC(=O)C4=C(NC(=C(C4c5cccc(c5)[N+](=O)[O-])C(=O)OC(C)C)C)N
Canonical_SMILES	CC(OC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)[N](=O)O)C(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1)N)C
InChI	1/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3
InChI_3D	1S/C33H35N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3,(H,40,41)/t28-/m0/s1
AuxInfo	1/0/N:30,31,29,1,2,3,4,5,6,7,9,10,11,12,8,13,14,25,26,33,21,16,17,15,18,28,19,27,20,32,22,23,24,36,34,35,37,39,40,38,41,43,42/E:(1,2)(4,5)(6,7,8,9)(11,12,13,14)(18,19)(22,23)(40,41)/CRV:37.5/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;d13s14;;;d19;d20;s19;s20;;;s15s19s20;s25s26;s21;;;s16s17;s30s31;s21s22;s25s26s32;s22;s18;s37;d23;d24;d37;s24s28;s23s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s33;s34;s36;s36;/rC:10.805,1.4003,0;8.1393,-3.2014,0;10.1009,2.1105,0;10.5475,.4339,0;8.8495,-2.4974,0;7.1729,-2.944,0;2.7542,-1.9343,0;2.1088,-1.1704,0;9.1296,1.8517,0;9.5762,.1752,0;8.5907,-1.526,0;6.9142,-1.9726,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;8.8623,.8828,0;7.6218,-1.2587,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;4.979,-.8834,0;4.615,.483,0;;4.1138,-.3822,0;-2.3856,2.3732,0;-3.0979,-.6397,0;-2.0954,-2.3703,0;7.1713,.4323,0;-2.5966,-1.505,0;0,2.0104,0;5.4803,-.0182,0;1.735,2.0001,0;1.0806,-3.9997,0;1.7237,-4.7655,0;-2.5995,.495,0;1.7313,-1.0038,0;.0959,-4.1739,0;2.5995,.495,0;-1.7313,-1.0038,0;11.2881,1.529,0;8.268,-3.6845,0;10.2317,2.5931,0;10.9011,.0804,0;9.3321,-2.6282,0;6.8194,-3.2975,0;3.2465,-1.8465,0;2.2796,-.7005,0;8.7776,2.2068,0;9.4475,-.308,0;8.9458,-1.174,0;6.431,-1.844,0;2.7336,-3.2609,0;.2876,-2.372,0;4.7284,-1.3161,0;5.4117,-1.1341,0;4.8657,.9157,0;4.1824,.7336,0;-.321,-.3833,0;3.8632,-.8149,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;-3.5306,-.8903,0;-2.6653,-.3891,0;-3.3485,-.2071,0;-2.528,-2.6209,0;-1.8448,-2.803,0;-1.6627,-2.1197,0;7.0426,.9154,0;-3.0293,-1.7556,0;0,2.5104,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	DB09230_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09230_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09230_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09230_s0_p0_t0.sdf